N-methyl-N-(1-methylpyrrolidin-3-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 583540
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)nc(oc1)COc1ccccc1
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1coc(n1)COc1ccccc1)C
• InChI: InChI=1S/C17H21N3O3/c1-19-9-8-13(10-19)20(2)17(21)15-11-23-16(18-15)12-22-14-6-4-3-5-7-14/h3-7,11,13H,8-10,12H2,1-2H3
• InChIKey: AQHYGHORKURXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpyrrolidin-3-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(1-methylpyrrolidin-3-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-(1-methyl-3-pyrrolidinyl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1138122
• LogD (pH = 7.4): 0.62645125
• Log P: 1.2057947
• 摩尔折射率: 86.2557 cm^3
• 极化性: 33.12155 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.32
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5